The Amber biomolecular simulation programs

被引:7761
作者
Case, DA
Cheatham, TE
Darden, T
Gohlke, H
Luo, R
Merz, KM
Onufriev, A
Simmerling, C
Wang, B
Woods, RJ
机构
[1] Scripps Res Inst, Dept Mol Biol, La Jolla, CA 92037 USA
[2] Univ Utah, Dept Med Chem, Salt Lake City, UT 84112 USA
[3] Univ Utah, Dept Pharmaceut & Pharmaceut Chem, Salt Lake City, UT 84112 USA
[4] Univ Utah, Dept Bioengn, Salt Lake City, UT 84112 USA
[5] NIEHS, Struct Biol Lab, Res Triangle Pk, NC 27709 USA
[6] Goethe Univ Frankfurt, Fachbereich Biol & Informat, D-60439 Frankfurt, Germany
[7] Univ Calif Irvine, Dept Mol Biol & Biochem, Irvine, CA 92697 USA
[8] Penn State Univ, Dept Chem, University Pk, PA 16802 USA
[9] Virginia Tech, Dept Comp Sci, Blacksburg, VA 24061 USA
[10] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA
[11] Univ Georgia, Complex Carbohydrate Res Ctr, Athens, GA 30602 USA
关键词
Amber; biomolecular simulation programs;
D O I
10.1002/jcc.20290
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program that was constructed in the late 1970s to do Assisted Model Building with Energy Refinement, and now contains a group of programs embodying a number of powerful tools of modern computational chemistry, focused on molecular dynamics and free energy calculations of proteins, nucleic acids, and carbohydrates. (c) 2005 Wiley Periodicals, Inc.
引用
收藏
页码:1668 / 1688
页数:21
相关论文
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